REMARK  Name = BDB059578
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.046   0.887   0.316  0.00  0.00    -0.025 A 
ATOM      2  C   LIG    1       -1.473   2.204   0.614  0.00  0.00    +0.024 A 
ATOM      3  C   LIG    1       -0.769   3.331   0.154  0.00  0.00    +0.102 A 
ATOM      4  C   LIG    1        0.349   3.159  -0.661  0.00  0.00    +0.153 A 
ATOM      5  C   LIG    1        0.796   1.871  -0.955  0.00  0.00    +0.090 A 
ATOM      6  C   LIG    1        0.112   0.751  -0.470  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -1.823  -0.326   0.902  0.00  0.00    +0.082 C 
ATOM      8  C   LIG    1       -3.288  -0.297   0.393  0.00  0.00    +0.026 C 
ATOM      9  C   LIG    1       -4.184  -1.409   0.956  0.00  0.00    +0.002 C 
ATOM     10  C   LIG    1       -3.433  -2.646   1.439  0.00  0.00    +0.000 C 
ATOM     11  C   LIG    1       -2.183  -2.910   0.621  0.00  0.00    +0.002 C 
ATOM     12  C   LIG    1       -1.222  -1.714   0.529  0.00  0.00    +0.026 C 
BRANCH   7  14
ATOM     13  N   LIG    1       -1.812  -0.007   3.538  0.00  0.00    -0.196 NA
ATOM     14  C   LIG    1       -1.806  -0.177   2.389  0.00  0.00    +0.074 C 
ENDBRANCH   7  14
ENDBRANCH   1   7
BRANCH   3  15
ATOM     15  C   LIG    1       -1.202   4.701   0.497  0.00  0.00    +0.340 C 
ATOM     16  O   LIG    1       -1.009   5.632  -0.269  0.00  0.00    -0.245 OA
BRANCH  15  17
ATOM     17  O   LIG    1       -1.753   4.836   1.717  0.00  0.00    -0.477 OA
ATOM     18  H   LIG    1       -1.627   4.086   2.330  0.00  0.00    +0.295 HD
ENDBRANCH  15  17
ENDBRANCH   3  15
BRANCH   4  19
ATOM     19  O   LIG    1        1.055   4.207  -1.205  0.00  0.00    -0.504 OA
ATOM     20  H   LIG    1        0.546   5.038  -1.064  0.00  0.00    +0.292 HD
ENDBRANCH   4  19
BRANCH   5  21
ATOM     21  N   LIG    1        2.013   1.722  -1.698  0.00  0.00    -0.213 N 
ATOM     22  H   LIG    1        2.234   2.558  -2.254  0.00  0.00    +0.174 HD
BRANCH  21  23
ATOM     23  S   LIG    1        3.395   1.296  -0.815  0.00  0.00    +0.076 S 
ATOM     24  O   LIG    1        3.171   1.506   0.602  0.00  0.00    -0.150 OA
ATOM     25  O   LIG    1        4.531   1.871  -1.499  0.00  0.00    -0.150 OA
BRANCH  23  26
ATOM     26  C   LIG    1        3.464  -0.455  -1.075  0.00  0.00    +0.152 A 
ATOM     27  C   LIG    1        3.054  -1.358  -0.088  0.00  0.00    +0.162 A 
ATOM     28  C   LIG    1        3.102  -2.731  -0.367  0.00  0.00    +0.085 A 
ATOM     29 CL   LIG    1        2.560  -3.900   0.785  0.00  0.00    -0.080 Cl
ATOM     30  C   LIG    1        3.581  -3.195  -1.595  0.00  0.00    +0.039 A 
ATOM     31  C   LIG    1        4.009  -2.282  -2.555  0.00  0.00    +0.021 A 
ATOM     32 BR   LIG    1        4.658  -2.905  -4.217  0.00  0.00    -0.050 Br
ATOM     33  C   LIG    1        3.955  -0.914  -2.306  0.00  0.00    +0.048 A 
BRANCH  27  34
ATOM     34  O   LIG    1        2.570  -0.971   1.133  0.00  0.00    -0.503 OA
ATOM     35  H   LIG    1        2.788  -0.031   1.322  0.00  0.00    +0.292 HD
ENDBRANCH  27  34
ENDBRANCH  23  26
ENDBRANCH  21  23
ENDBRANCH   5  21
TORSDOF 9